1-(2-phenyltriazol-4-yl)pent-4-yn-1-one

C13H11N3O — CID 105100786

IUPAC1-(2-phenyltriazol-4-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O/c1-2-3-9-13(17)12-10-14-16(15-12)11-7-5-4-6-8-11/h1,4-8,10H,3,9H2
InChIKeySBNLSSHOTGLOAP-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.86
Rot. Bonds4

About 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one

1-(2-phenyltriazol-4-yl)pent-4-yn-1-one (PubChem CID 105100786) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2-phenyltriazol-4-yl)pent-4-yn-1-one
PubChem CID105100786
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name1-(2-phenyltriazol-4-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O/c1-2-3-9-13(17)12-10-14-16(15-12)11-7-5-4-6-8-11/h1,4-8,10H,3,9H2
InChIKeySBNLSSHOTGLOAP-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
CID 105127556
N-hex-5-ynyl-2-phenyltriazole-4-carboxamide
CID 103758153
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
CID 114983932
3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105077581
3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
CID 105112598
2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79271201
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-(cyclopropylmethyl)-2-phenyl-N-prop-2-ynyltriazole-4-carboxamide
CID 115532708
4-(oxolan-2-yl)-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105106983
2-(3-chloro-4-pyridinyl)-1-(2-phenyltriazol-4-yl)ethanone
CID 105107588
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61007666
N-butyl-N-methyl-2-phenyltriazole-4-carboxamide
CID 110702374

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one?
The IUPAC name of 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one (CID 105100786) is 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one is C#CCCC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one?
The InChIKey is SBNLSSHOTGLOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-2-3-9-13(17)12-10-14-16(15-12)11-7-5-4-6-8-11/h1,4-8,10H,3,9H2.
What are the key properties of 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one?
1-(2-phenyltriazol-4-yl)pent-4-yn-1-one has a molecular weight of 225.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyltriazol-4-yl)pent-4-yn-1-one is sourced from PubChem (CID 105100786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).